1-(4-methoxycyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene

C30H42F6O — CID 20750873

IUPAC1-(4-methoxycyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene
SMILESCCCC1CCC(C2CCC(c3ccc(C4CCC(OC)CC4)c(C(F)(F)F)c3C(F)(F)F)CC2)CC1
InChIInChI=1S/C30H42F6O/c1-3-4-19-5-7-20(8-6-19)21-9-11-22(12-10-21)25-17-18-26(23-13-15-24(37-2)16-14-23)28(30(34,35)36)27(25)29(31,32)33/h17-24H,3-16H2,1-2H3
InChIKeyXBCOOPVVNFDTFC-UHFFFAOYSA-N
MW532.65 g/mol
LogP10.28
Rot. Bonds6

About 1-(4-methoxycyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene

1-(4-methoxycyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene (PubChem CID 20750873) has the molecular formula C30H42F6O and a molecular weight of 532.65 g/mol. Its IUPAC name is 1-(4-methoxycyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-methoxycyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene
PubChem CID20750873
Molecular FormulaC30H42F6O
Molecular Weight532.65 g/mol
Exact Mass532.31
IUPAC Name1-(4-methoxycyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene
SMILESCCCC1CCC(C2CCC(c3ccc(C4CCC(OC)CC4)c(C(F)(F)F)c3C(F)(F)F)CC2)CC1
InChIInChI=1S/C30H42F6O/c1-3-4-19-5-7-20(8-6-19)21-9-11-22(12-10-21)25-17-18-26(23-13-15-24(37-2)16-14-23)28(30(34,35)36)27(25)29(31,32)33/h17-24H,3-16H2,1-2H3
InChIKeyXBCOOPVVNFDTFC-UHFFFAOYSA-N
XLogP10.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxycyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(4-methoxycyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene (CID 20750873) is 1-(4-methoxycyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-methoxycyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-methoxycyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene is CCCC1CCC(C2CCC(c3ccc(C4CCC(OC)CC4)c(C(F)(F)F)c3C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-(4-methoxycyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene?
The InChIKey is XBCOOPVVNFDTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F6O/c1-3-4-19-5-7-20(8-6-19)21-9-11-22(12-10-21)25-17-18-26(23-13-15-24(37-2)16-14-23)28(30(34,35)36)27(25)29(31,32)33/h17-24H,3-16H2,1-2H3.
What are the key properties of 1-(4-methoxycyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene?
1-(4-methoxycyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene has a molecular weight of 532.65 g/mol, XLogP of 10.28, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxycyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene is sourced from PubChem (CID 20750873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).